AutoGrow 3.0: An improved algorithm for chemically tractable, semi-automated protein inhibitor design

- AutoGrow is an evolutionary algorithm that facilitates drug design and optimization.
- AutoGrow is now improved because it uses the rules of click chemistry to guide optimization, enhancing synthesizability.
- Additionally, the program discards any growing ligand whose physical and chemical properties are not druglike.
- As a demonstration, we use AutoGrow to generate predicted inhibitors of three important drug targets.
- AutoGrow is available free of charge and has been tested on Linux and Mac OS X.